GENERAL INFO

Title: 000109788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -782.644539533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8622 -2.1903 -0.0003 2.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6440 -95.7827 -103.9439 -2.1817 -0.0011 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -782.644533707 Eh
Zero-point correction 0.234368 Eh
Thermal correction to Energy 0.249909 Eh
Thermal correction to Enthalpy 0.250853 Eh
Thermal correction to Gibbs Free Energy 0.190562 Eh
Sum of electronic and zero-point Energies -782.410166 Eh
Sum of electronic and thermal Energies -782.394625 Eh
Sum of electronic and thermal Enthalpies -782.393681 Eh
Sum of electronic and thermal Free Energies -782.453972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8109 2.2330 0.0003 2.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9092 -96.1188 -103.9438 1.2742 0.0010 -0.0005

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